(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol

C20H32O3 — CID 163010471

IUPAC(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol
SMILESC/C(=C\C=C\C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H32O3/c1-13(7-6-10-18(2,3)22)14-8-11-19(4)15(14)9-12-20(5)17(23-20)16(19)21/h6-7,10,14-17,21-22H,8-9,11-12H2,1-5H3/b10-6+,13-7+/t14-,15-,16+,17-,19-,20+/m0/s1
InChIKeyCDIODFIMDUGWCA-WERJQJQSSA-N
MW320.47 g/mol
LogP3.60
Rot. Bonds3

About (1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol

(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol (PubChem CID 163010471) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol.

Molecular Properties

Compound Name(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol
PubChem CID163010471
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol
SMILESC/C(=C\C=C\C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H32O3/c1-13(7-6-10-18(2,3)22)14-8-11-19(4)15(14)9-12-20(5)17(23-20)16(19)21/h6-7,10,14-17,21-22H,8-9,11-12H2,1-5H3/b10-6+,13-7+/t14-,15-,16+,17-,19-,20+/m0/s1
InChIKeyCDIODFIMDUGWCA-WERJQJQSSA-N
XLogP3.60
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol?
The IUPAC name of (1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol (CID 163010471) is (1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol.
What is the SMILES notation for (1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol?
The canonical SMILES for (1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol is C/C(=C\C=C\C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol?
The InChIKey is CDIODFIMDUGWCA-WERJQJQSSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(7-6-10-18(2,3)22)14-8-11-19(4)15(14)9-12-20(5)17(23-20)16(19)21/h6-7,10,14-17,21-22H,8-9,11-12H2,1-5H3/b10-6+,13-7+/t14-,15-,16+,17-,19-,20+/m0/s1.
What are the key properties of (1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol?
(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol has a molecular weight of 320.47 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-ol is sourced from PubChem (CID 163010471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).